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NCID-ZINC04517599

 MMsINC code: MMs02388901
Type: Ionized
Formula: C12H14N3O6-
SMILES:   O=C([O-])C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(CC)C
InChI:   InChI=1/C12H15N3O6/c1-3-7(2)11(12(16)17)13-9-5-4-8(14(18)19)6-10(9)15(20)21/h4-7,11,13H,3H2,1-2H3,(H,16,17)/p-1/t7-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=102.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.259 g/mol  logS: -4.26406  SlogP: 1.0795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637902  Sterimol/B1: 2.4461  Sterimol/B2: 3.86512  Sterimol/B3: 5.23132
  Sterimol/B4: 5.52649  Sterimol/L: 15.2425 
 
 Surface and Volume Properties
  Accessible surface: 488.726  Positive charged surface: 209.217  Negative charged surface: 279.508  Volume: 253.25
  Hydrophobic surface: 237.305  Hydrophilic surface: 251.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02388900
NCID-ZINC04517599